(E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one

C14H16N2O2 — CID 135767047

IUPAC(E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one
SMILESCOc1ccc(/C=C/CCCC(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C14H16N2O2/c1-18-14-9-7-12(8-10-14)5-3-2-4-6-13(17)11-16-15/h3,5,7-11H,2,4,6H2,1H3/b5-3+
InChIKeyHJYDDARJVRZJAQ-HWKANZROSA-N
MW244.29 g/mol
LogP2.75
Rot. Bonds7

About (E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one

(E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one (PubChem CID 135767047) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one.

Molecular Properties

Compound Name(E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one
PubChem CID135767047
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one
SMILESCOc1ccc(/C=C/CCCC(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C14H16N2O2/c1-18-14-9-7-12(8-10-14)5-3-2-4-6-13(17)11-16-15/h3,5,7-11H,2,4,6H2,1H3/b5-3+
InChIKeyHJYDDARJVRZJAQ-HWKANZROSA-N
XLogP2.75
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(E)-1-diazo-7-phenylhept-6-en-2-one
CID 101130154
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465
5-[[(Z)-5-(4-methoxyphenyl)pent-4-enyl]amino]-5-oxopentanoic acid
CID 10380391
N-[(Z)-5-(4-methoxyphenyl)pent-4-enyl]acetamide
CID 10331554
(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one
CID 102521319
1-(8-bromoocta-1,5-dienyl)-4-methoxybenzene
CID 54162111
(E)-4-(4-methoxyphenyl)-N,N-dimethylbut-3-enamide
CID 11424540
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]acetamide
CID 129353993
(5E,7E)-1-diazo-8-phenylocta-5,7-dien-2-one
CID 101243518
methyl 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 67797294
[(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enyl] 2-diazoacetate
CID 101082359
dimethyl 2-[(Z)-3-(4-methoxyphenyl)prop-2-enyl]propanedioate
CID 102494225

Frequently Asked Questions

What is the IUPAC name of (E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one?
The IUPAC name of (E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one (CID 135767047) is (E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one.
What is the SMILES notation for (E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one?
The canonical SMILES for (E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one is COc1ccc(/C=C/CCCC(=O)C=[N+]=[N-])cc1.
What is the InChIKey of (E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one?
The InChIKey is HJYDDARJVRZJAQ-HWKANZROSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-18-14-9-7-12(8-10-14)5-3-2-4-6-13(17)11-16-15/h3,5,7-11H,2,4,6H2,1H3/b5-3+.
What are the key properties of (E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one?
(E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one has a molecular weight of 244.29 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one is sourced from PubChem (CID 135767047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).